FMO DATABASE

FMODB ID: X63ZP

Calculation Name: 2J4Z-A-Xray8

Preferred Name: Serine/threonine-protein kinase Aurora-A

Target Type: SINGLE PROTEIN

Ligand Name: 4-(4-methylpiperazin-1-yl)-n-[5-(2-thienylacetyl)-1,5-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide

ligand 3-letter code: 626

PDB ID: 2J4Z

Chain ID: A

ChEMBL ID: CHEMBL4722

UniProt ID: O14965

Base Structure: X-ray

Registration Date: 2017-03-09

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20160629

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	261
LigandCharge	626=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3779003.399857
FMO2-HF: Nuclear repulsion	3672711.449192
FMO2-HF: Total energy	-106291.950664
FMO2-MP2: Total energy	-106606.214201

3D Structure

Snapshot

Ligand structure

626

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-48.596	-16.800	78.529	-33.778	-76.549	0.131

Interactive mode: IFIE and PIEDA for fragment #261(A:1389:626)

Summations of interaction energy for fragment #261(A:1389:626)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-48.596	-16.8	78.529	-33.778	-76.549	-0.131

Interaction energy analysis for fragmet #261(A:1389:626)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.872 / q_NPA : 0.960

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
1	A	128	TRP	1	0.806	0.897	14.322	10.995	10.995	0.000	0.000	0.000	0.000
2	A	129	ALA	0	0.133	0.069	16.700	0.355	0.355	0.000	0.000	0.000	0.000
3	A	130	LEU	0	0.025	0.009	14.246	-0.430	-0.430	0.000	0.000	0.000	0.000
4	A	131	GLU	-1	-0.921	-0.956	16.114	-10.411	-10.411	0.000	0.000	0.000	0.000
5	A	132	ASP	-1	-0.824	-0.908	16.116	-11.306	-11.306	0.000	0.000	0.000	0.000
6	A	133	PHE	0	-0.073	-0.045	11.184	-0.604	-0.604	0.000	0.000	0.000	0.000
7	A	134	GLU	-1	-0.952	-0.955	13.979	-13.819	-13.819	0.000	0.000	0.000	0.000
8	A	135	ILE	0	-0.033	-0.030	10.464	-0.874	-0.874	0.000	0.000	0.000	0.000
9	A	136	GLY	0	0.028	0.013	11.184	0.254	0.254	0.000	0.000	0.000	0.000
10	A	137	ARG	1	0.951	0.969	4.661	36.032	36.349	-0.001	-0.030	-0.287	0.000
11	A	138	PRO	0	-0.020	-0.030	8.032	-0.102	-0.102	0.000	0.000	0.000	0.000
12	A	139	LEU	0	-0.077	-0.031	2.802	-8.465	-3.713	2.066	-1.608	-5.210	0.020
13	A	140	GLY	0	0.012	-0.001	4.002	-1.988	-1.333	0.002	-0.118	-0.539	0.000
14	A	141	LYS	1	0.908	0.962	5.103	18.253	18.347	-0.001	-0.004	-0.090	0.000
15	A	142	GLY	0	0.046	0.028	6.898	-0.554	-0.554	0.000	0.000	0.000	0.000
16	A	143	LYS	1	0.940	0.975	7.698	11.471	11.471	0.000	0.000	0.000	0.000
17	A	144	PHE	0	0.026	0.003	8.737	0.390	0.390	0.000	0.000	0.000	0.000
18	A	145	GLY	0	0.026	0.000	8.631	0.463	0.463	0.000	0.000	0.000	0.000
19	A	146	ASN	0	-0.036	-0.002	6.689	-0.950	-0.950	0.000	0.000	0.000	0.000
20	A	147	VAL	0	0.028	0.044	2.168	-1.873	0.463	2.216	-0.865	-3.688	0.004
21	A	148	TYR	0	-0.011	0.000	5.505	-1.164	-1.164	0.000	0.000	0.000	0.000
22	A	149	LEU	0	0.039	0.040	5.721	-0.144	-0.144	0.000	0.000	0.000	0.000
23	A	150	ALA	0	-0.002	-0.004	7.489	1.285	1.285	0.000	0.000	0.000	0.000
24	A	151	ARG	1	0.905	0.964	9.175	17.618	17.618	0.000	0.000	0.000	0.000
25	A	152	GLU	-1	-0.782	-0.865	11.754	-12.417	-12.417	0.000	0.000	0.000	0.000
26	A	153	LYS	1	0.878	0.920	13.524	12.196	12.196	0.000	0.000	0.000	0.000
27	A	154	GLN	0	-0.012	-0.015	17.229	0.092	0.092	0.000	0.000	0.000	0.000
28	A	155	SER	0	-0.035	-0.026	14.670	-0.324	-0.324	0.000	0.000	0.000	0.000
29	A	156	LYS	1	0.910	0.954	15.257	13.087	13.087	0.000	0.000	0.000	0.000
30	A	157	PHE	0	0.035	0.028	8.593	-1.185	-1.185	0.000	0.000	0.000	0.000
31	A	158	ILE	0	-0.027	-0.021	7.142	0.164	0.164	0.000	0.000	0.000	0.000
32	A	159	LEU	0	-0.016	-0.013	5.600	-0.530	-0.530	0.000	0.000	0.000	0.000
33	A	160	ALA	0	-0.001	-0.001	2.786	-1.884	-0.308	1.401	-0.823	-2.154	0.005
34	A	161	LEU	0	-0.023	-0.010	4.657	0.433	0.648	0.000	-0.017	-0.198	0.000
35	A	162	LYS	1	0.858	0.929	3.294	4.445	5.697	0.044	-0.423	-0.871	0.003
36	A	163	VAL	0	-0.030	-0.023	5.955	0.174	0.174	0.000	0.000	0.000	0.000
37	A	164	LEU	0	0.044	0.018	7.509	-0.140	-0.140	0.000	0.000	0.000	0.000
38	A	165	PHE	0	0.001	-0.008	10.660	0.072	0.072	0.000	0.000	0.000	0.000
39	A	166	LYS	1	0.869	0.901	14.052	9.666	9.666	0.000	0.000	0.000	0.000
40	A	167	ALA	0	0.047	0.045	16.731	0.164	0.164	0.000	0.000	0.000	0.000
41	A	168	GLN	0	-0.014	-0.018	13.751	0.480	0.480	0.000	0.000	0.000	0.000
42	A	169	LEU	0	-0.033	-0.015	12.106	0.049	0.049	0.000	0.000	0.000	0.000
43	A	170	GLU	-1	-0.866	-0.926	15.772	-8.189	-8.189	0.000	0.000	0.000	0.000
44	A	171	LYS	1	0.925	0.985	18.527	9.567	9.567	0.000	0.000	0.000	0.000
45	A	172	ALA	0	-0.073	-0.042	16.452	0.092	0.092	0.000	0.000	0.000	0.000
46	A	173	GLY	0	0.026	0.016	18.543	0.010	0.010	0.000	0.000	0.000	0.000
47	A	174	VAL	0	-0.068	-0.035	14.554	0.041	0.041	0.000	0.000	0.000	0.000
48	A	175	GLU	-1	-0.892	-0.963	16.088	-8.578	-8.578	0.000	0.000	0.000	0.000
49	A	176	HIS	0	0.016	-0.003	17.152	-0.251	-0.251	0.000	0.000	0.000	0.000
50	A	177	GLN	0	-0.034	-0.033	16.373	-0.236	-0.236	0.000	0.000	0.000	0.000
51	A	178	LEU	0	0.054	0.048	10.185	-0.205	-0.205	0.000	0.000	0.000	0.000
52	A	179	ARG	1	0.812	0.865	13.331	9.505	9.505	0.000	0.000	0.000	0.000
53	A	180	ARG	1	0.966	0.982	15.613	8.380	8.380	0.000	0.000	0.000	0.000
54	A	181	GLU	-1	-0.818	-0.901	11.582	-11.095	-11.095	0.000	0.000	0.000	0.000
55	A	182	VAL	0	-0.039	-0.038	10.307	-0.362	-0.362	0.000	0.000	0.000	0.000
56	A	183	GLU	-1	-0.818	-0.876	12.390	-10.223	-10.223	0.000	0.000	0.000	0.000
57	A	184	ILE	0	0.027	0.024	15.250	-0.123	-0.123	0.000	0.000	0.000	0.000
58	A	185	GLN	0	0.006	0.003	9.971	-0.183	-0.183	0.000	0.000	0.000	0.000
59	A	186	SER	0	-0.047	-0.006	11.934	-0.698	-0.698	0.000	0.000	0.000	0.000
60	A	187	HIS	0	-0.084	-0.043	13.104	-0.060	-0.060	0.000	0.000	0.000	0.000
61	A	188	LEU	0	-0.078	-0.027	12.294	0.220	0.220	0.000	0.000	0.000	0.000
62	A	189	ARG	1	0.897	0.935	12.458	11.682	11.682	0.000	0.000	0.000	0.000
63	A	190	HIS	0	0.086	0.041	12.707	0.091	0.091	0.000	0.000	0.000	0.000
64	A	191	PRO	0	0.023	0.019	11.893	-0.759	-0.759	0.000	0.000	0.000	0.000
65	A	192	ASN	0	0.034	0.004	11.170	-0.239	-0.239	0.000	0.000	0.000	0.000
66	A	193	ILE	0	-0.020	0.010	9.325	-0.223	-0.223	0.000	0.000	0.000	0.000
67	A	194	LEU	0	-0.054	-0.014	2.169	-1.482	-1.076	3.247	-0.853	-2.801	-0.003
68	A	195	ARG	1	0.958	0.981	6.504	16.730	16.730	0.000	0.000	0.000	0.000
69	A	196	LEU	0	0.006	0.001	6.144	-1.811	-1.811	0.000	0.000	0.000	0.000
70	A	197	TYR	0	-0.052	-0.039	6.549	0.697	0.697	0.000	0.000	0.000	0.000
71	A	198	GLY	0	0.043	0.010	10.103	0.807	0.807	0.000	0.000	0.000	0.000
72	A	199	TYR	0	-0.012	-0.011	10.353	-0.230	-0.230	0.000	0.000	0.000	0.000
73	A	200	PHE	0	0.013	0.018	12.156	0.374	0.374	0.000	0.000	0.000	0.000
74	A	201	HIS	0	-0.022	-0.012	13.988	-0.234	-0.234	0.000	0.000	0.000	0.000
75	A	202	ASP	-1	-0.680	-0.820	16.436	-10.180	-10.180	0.000	0.000	0.000	0.000
76	A	203	ALA	0	0.057	0.030	19.207	0.018	0.018	0.000	0.000	0.000	0.000
77	A	204	THR	0	-0.006	0.001	18.911	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	205	ARG	1	0.864	0.926	13.856	10.778	10.778	0.000	0.000	0.000	0.000
79	A	206	VAL	0	-0.005	-0.003	11.299	0.218	0.218	0.000	0.000	0.000	0.000
80	A	207	TYR	0	-0.049	-0.032	10.220	-0.342	-0.342	0.000	0.000	0.000	0.000
81	A	208	LEU	0	0.029	0.011	6.186	0.244	0.244	0.000	0.000	0.000	0.000
82	A	209	ILE	0	-0.020	0.008	6.543	-0.668	-0.668	0.000	0.000	0.000	0.000
83	A	210	LEU	0	0.014	-0.007	2.559	-0.534	1.112	0.777	-0.582	-1.841	0.001
84	A	211	GLU	-1	-0.755	-0.866	4.107	-24.604	-23.576	0.000	-0.642	-0.386	-0.003
85	A	212	TYR	0	-0.021	0.001	1.703	-34.101	-33.001	18.703	-9.463	-10.340	-0.055
86	A	213	ALA	0	0.061	0.020	1.835	-2.849	-13.007	19.694	-4.898	-4.639	0.026
87	A	214	PRO	0	-0.010	-0.022	2.256	-21.099	-18.128	5.126	-3.202	-4.895	-0.049
88	A	215	LEU	0	-0.009	-0.004	2.324	-23.653	-20.011	2.694	-2.385	-3.951	-0.033
89	A	216	GLY	0	-0.061	-0.014	2.707	-6.558	-4.216	5.006	-2.916	-4.432	0.002
90	A	217	THR	0	0.020	-0.002	2.441	3.719	2.570	0.913	2.855	-2.619	0.003
91	A	218	VAL	0	0.074	0.041	5.081	-3.551	-3.391	-0.001	-0.016	-0.143	0.000
92	A	219	TYR	0	0.034	0.012	5.918	0.216	0.216	0.000	0.000	0.000	0.000
93	A	220	ARG	1	0.965	0.982	2.377	54.294	56.212	2.637	-0.962	-3.593	-0.011
94	A	221	GLU	-1	-0.821	-0.881	4.899	-48.268	-48.108	-0.001	-0.008	-0.150	0.000
95	A	222	LEU	0	0.040	0.024	7.453	1.583	1.583	0.000	0.000	0.000	0.000
96	A	223	GLN	0	-0.041	-0.027	8.658	-0.701	-0.701	0.000	0.000	0.000	0.000
97	A	224	LYS	1	0.764	0.882	3.459	50.376	50.571	0.002	-0.025	-0.172	0.000
98	A	225	LEU	0	0.015	0.010	8.817	1.101	1.101	0.000	0.000	0.000	0.000
99	A	226	SER	0	-0.093	-0.028	11.452	2.504	2.504	0.000	0.000	0.000	0.000
100	A	227	LYS	1	0.963	0.979	14.261	15.974	15.974	0.000	0.000	0.000	0.000
101	A	228	PHE	0	-0.061	-0.034	10.635	-1.484	-1.484	0.000	0.000	0.000	0.000
102	A	229	ASP	-1	-0.836	-0.901	15.395	-17.487	-17.487	0.000	0.000	0.000	0.000
103	A	230	GLU	-1	-0.744	-0.824	17.980	-13.150	-13.150	0.000	0.000	0.000	0.000
104	A	231	GLN	0	0.035	0.025	18.879	-0.320	-0.320	0.000	0.000	0.000	0.000
105	A	232	ARG	1	0.844	0.918	8.398	28.694	28.694	0.000	0.000	0.000	0.000
106	A	233	THR	0	-0.044	-0.034	16.479	-0.591	-0.591	0.000	0.000	0.000	0.000
107	A	234	ALA	0	0.016	0.008	17.051	0.042	0.042	0.000	0.000	0.000	0.000
108	A	235	THR	0	0.052	0.028	16.668	0.411	0.411	0.000	0.000	0.000	0.000
109	A	236	TYR	0	-0.034	-0.013	11.006	-0.886	-0.886	0.000	0.000	0.000	0.000
110	A	237	ILE	0	-0.030	-0.020	14.084	0.276	0.276	0.000	0.000	0.000	0.000
111	A	238	THR	0	0.047	0.011	16.168	0.738	0.738	0.000	0.000	0.000	0.000
112	A	239	GLU	-1	-0.878	-0.955	13.648	-19.815	-19.815	0.000	0.000	0.000	0.000
113	A	240	LEU	0	-0.028	-0.019	9.987	0.246	0.246	0.000	0.000	0.000	0.000
114	A	241	ALA	0	0.016	0.011	13.479	0.613	0.613	0.000	0.000	0.000	0.000
115	A	242	ASN	0	0.036	0.004	16.970	1.178	1.178	0.000	0.000	0.000	0.000
116	A	243	ALA	0	-0.037	-0.012	12.775	0.508	0.508	0.000	0.000	0.000	0.000
117	A	244	LEU	0	0.022	-0.001	12.925	0.511	0.511	0.000	0.000	0.000	0.000
118	A	245	SER	0	0.008	0.024	15.592	0.691	0.691	0.000	0.000	0.000	0.000
119	A	246	TYR	0	0.035	0.019	15.266	0.445	0.445	0.000	0.000	0.000	0.000
120	A	247	CYS	0	-0.037	-0.005	14.260	0.341	0.341	0.000	0.000	0.000	0.000
121	A	248	HIS	0	0.014	-0.012	16.910	0.623	0.623	0.000	0.000	0.000	0.000
122	A	249	SER	0	-0.070	-0.040	19.560	0.469	0.469	0.000	0.000	0.000	0.000
123	A	250	LYS	1	0.807	0.899	17.956	11.336	11.336	0.000	0.000	0.000	0.000
124	A	251	ARG	1	0.903	0.946	20.725	9.215	9.215	0.000	0.000	0.000	0.000
125	A	252	VAL	0	-0.050	-0.008	14.326	0.092	0.092	0.000	0.000	0.000	0.000
126	A	253	ILE	0	0.015	-0.009	16.450	-0.243	-0.243	0.000	0.000	0.000	0.000
127	A	254	HIS	0	-0.060	-0.022	15.251	-0.202	-0.202	0.000	0.000	0.000	0.000
128	A	255	ARG	1	0.880	0.942	9.580	13.093	13.093	0.000	0.000	0.000	0.000
129	A	256	ASP	-1	-0.848	-0.912	7.978	-15.090	-15.090	0.000	0.000	0.000	0.000
130	A	257	ILE	0	0.012	-0.009	7.277	-1.245	-1.245	0.000	0.000	0.000	0.000
131	A	258	LYS	1	0.908	0.966	6.797	16.684	16.684	0.000	0.000	0.000	0.000
132	A	259	PRO	0	0.062	0.023	6.381	-1.621	-1.621	0.000	0.000	0.000	0.000
133	A	260	GLU	-1	-0.812	-0.891	4.486	-22.610	-22.447	-0.001	-0.030	-0.133	0.000
134	A	261	ASN	0	-0.113	-0.051	1.993	-5.146	-3.795	3.866	-2.202	-3.014	-0.017
135	A	262	LEU	0	0.004	0.020	2.912	0.982	0.641	0.136	0.947	-0.743	-0.004
136	A	263	LEU	0	-0.011	-0.015	2.494	-8.801	-3.398	3.234	-1.491	-7.146	0.005
137	A	264	LEU	0	0.003	0.009	5.827	2.328	2.328	0.000	0.000	0.000	0.000
138	A	265	GLY	0	0.012	-0.009	5.893	-3.918	-3.918	0.000	0.000	0.000	0.000
139	A	266	SER	0	-0.020	-0.035	8.067	-2.207	-2.207	0.000	0.000	0.000	0.000
140	A	267	ALA	0	-0.048	-0.012	9.003	-0.673	-0.673	0.000	0.000	0.000	0.000
141	A	268	GLY	0	-0.026	-0.007	9.708	0.732	0.732	0.000	0.000	0.000	0.000
142	A	269	GLU	-1	-0.813	-0.897	10.726	-24.680	-24.680	0.000	0.000	0.000	0.000
143	A	270	LEU	0	0.017	0.013	8.392	-2.498	-2.498	0.000	0.000	0.000	0.000
144	A	271	LYS	1	0.769	0.880	6.821	23.924	23.924	0.000	0.000	0.000	0.000
145	A	272	ILE	0	0.016	-0.001	6.049	-1.460	-1.460	0.000	0.000	0.000	0.000
146	A	273	ALA	0	-0.003	-0.006	2.786	0.067	1.001	1.283	-0.555	-1.663	0.000
147	A	274	ASP	-1	-0.820	-0.924	3.153	-20.458	-17.756	0.471	-1.420	-1.752	-0.018
148	A	275	PHE	0	-0.013	0.001	5.474	1.312	1.452	-0.001	-0.006	-0.133	0.000
149	A	276	GLY	0	0.094	0.062	5.769	0.417	0.407	-0.001	-0.003	0.014	0.000
150	A	277	TRP	0	-0.062	-0.033	6.318	1.196	1.196	0.000	0.000	0.000	0.000
151	A	278	SER	0	0.018	-0.004	5.527	0.539	0.539	0.000	0.000	0.000	0.000
152	A	279	VAL	0	0.001	-0.001	2.330	-0.183	0.510	0.961	-0.355	-1.298	0.002
153	A	280	HIS	0	0.016	-0.014	3.005	-6.206	-1.259	4.058	-1.652	-7.354	-0.009
154	A	281	ALA	0	0.019	0.100	4.923	0.897	1.056	-0.001	-0.010	-0.148	0.000
155	A	282	PRO	0	-0.049	-0.094	4.224	0.502	0.699	0.000	-0.016	-0.180	0.000
156	A	283	SER	0	0.011	-0.038	7.106	-0.394	-0.394	0.000	0.000	0.000	0.000
157	A	284	SER	0	-0.012	-0.006	9.816	0.411	0.411	0.000	0.000	0.000	0.000
158	A	285	ARG	1	0.746	0.858	9.927	18.222	18.222	0.000	0.000	0.000	0.000
159	A	286	ARG	1	0.951	0.992	13.139	11.225	11.225	0.000	0.000	0.000	0.000
160	A	287	THR	0	0.001	-0.001	11.487	0.098	0.098	0.000	0.000	0.000	0.000
161	A	288	THR	0	-0.045	-0.038	14.772	0.544	0.544	0.000	0.000	0.000	0.000
162	A	289	LEU	0	0.012	-0.006	15.850	-0.276	-0.276	0.000	0.000	0.000	0.000
163	A	290	CYS	0	-0.016	0.007	17.382	0.139	0.139	0.000	0.000	0.000	0.000
164	A	291	GLY	0	0.095	0.050	13.797	-0.117	-0.117	0.000	0.000	0.000	0.000
165	A	292	THR	0	-0.032	-0.033	10.980	0.056	0.056	0.000	0.000	0.000	0.000
166	A	293	LEU	0	-0.022	-0.009	13.589	0.181	0.181	0.000	0.000	0.000	0.000
167	A	294	ASP	-1	-0.855	-0.943	14.822	-13.441	-13.441	0.000	0.000	0.000	0.000
168	A	295	TYR	0	-0.042	-0.066	12.260	-0.125	-0.125	0.000	0.000	0.000	0.000
169	A	296	LEU	0	-0.045	-0.002	15.651	0.194	0.194	0.000	0.000	0.000	0.000
170	A	297	PRO	0	0.013	0.024	18.223	0.081	0.081	0.000	0.000	0.000	0.000
171	A	298	PRO	0	0.065	0.010	20.919	0.184	0.184	0.000	0.000	0.000	0.000
172	A	299	GLU	-1	-0.746	-0.854	22.940	-9.231	-9.231	0.000	0.000	0.000	0.000
173	A	300	MET	0	-0.035	-0.006	18.507	0.045	0.045	0.000	0.000	0.000	0.000
174	A	301	ILE	0	-0.075	-0.016	22.120	0.090	0.090	0.000	0.000	0.000	0.000
175	A	302	GLU	-1	-0.819	-0.890	24.706	-7.952	-7.952	0.000	0.000	0.000	0.000
176	A	303	GLY	0	-0.028	0.005	26.725	0.237	0.237	0.000	0.000	0.000	0.000
177	A	304	ARG	1	0.797	0.879	27.060	8.241	8.241	0.000	0.000	0.000	0.000
178	A	305	MET	0	-0.026	-0.016	25.759	-0.126	-0.126	0.000	0.000	0.000	0.000
179	A	306	HIS	0	0.013	0.006	19.907	0.154	0.154	0.000	0.000	0.000	0.000
180	A	307	ASP	-1	-0.820	-0.914	22.806	-8.816	-8.816	0.000	0.000	0.000	0.000
181	A	308	GLU	-1	-0.871	-0.958	19.713	-9.453	-9.453	0.000	0.000	0.000	0.000
182	A	309	LYS	1	0.854	0.939	19.704	8.925	8.925	0.000	0.000	0.000	0.000
183	A	310	VAL	0	0.005	0.002	16.847	-0.200	-0.200	0.000	0.000	0.000	0.000
184	A	311	ASP	-1	-0.766	-0.873	15.104	-12.268	-12.268	0.000	0.000	0.000	0.000
185	A	312	LEU	0	-0.041	-0.017	16.413	-0.498	-0.498	0.000	0.000	0.000	0.000
186	A	313	TRP	0	0.041	0.031	17.868	-0.092	-0.092	0.000	0.000	0.000	0.000
187	A	314	SER	0	-0.019	-0.016	13.517	-0.376	-0.376	0.000	0.000	0.000	0.000
188	A	315	LEU	0	0.010	0.007	14.653	-0.660	-0.660	0.000	0.000	0.000	0.000
189	A	316	GLY	0	0.022	0.011	15.874	-0.389	-0.389	0.000	0.000	0.000	0.000
190	A	317	VAL	0	-0.024	-0.010	15.312	-0.176	-0.176	0.000	0.000	0.000	0.000
191	A	318	LEU	0	-0.028	-0.009	10.585	-0.462	-0.462	0.000	0.000	0.000	0.000
192	A	319	CYS	0	-0.036	-0.002	14.128	-0.762	-0.762	0.000	0.000	0.000	0.000
193	A	320	TYR	0	-0.003	-0.013	16.898	-0.347	-0.347	0.000	0.000	0.000	0.000
194	A	321	GLU	-1	-0.756	-0.854	12.575	-17.946	-17.946	0.000	0.000	0.000	0.000
195	A	322	PHE	0	-0.022	-0.008	10.642	-1.120	-1.120	0.000	0.000	0.000	0.000
196	A	323	LEU	0	0.019	0.020	15.594	-0.465	-0.465	0.000	0.000	0.000	0.000
197	A	324	VAL	0	-0.069	-0.041	18.839	0.220	0.220	0.000	0.000	0.000	0.000
198	A	325	GLY	0	0.021	0.012	16.130	0.055	0.055	0.000	0.000	0.000	0.000
199	A	326	LYS	1	0.848	0.934	16.152	12.585	12.585	0.000	0.000	0.000	0.000
200	A	327	PRO	0	0.022	-0.004	15.340	0.210	0.210	0.000	0.000	0.000	0.000
201	A	328	PRO	0	0.013	0.013	17.777	0.293	0.293	0.000	0.000	0.000	0.000
202	A	329	PHE	0	0.022	0.006	20.245	0.432	0.432	0.000	0.000	0.000	0.000
203	A	330	GLU	-1	-0.887	-0.938	19.797	-12.804	-12.804	0.000	0.000	0.000	0.000
204	A	331	ALA	0	-0.025	-0.025	21.849	0.404	0.404	0.000	0.000	0.000	0.000
205	A	332	ASN	0	0.004	-0.001	24.062	-0.446	-0.446	0.000	0.000	0.000	0.000
206	A	333	THR	0	0.009	0.011	25.604	0.062	0.062	0.000	0.000	0.000	0.000
207	A	334	TYR	0	0.083	0.021	18.881	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	335	GLN	0	0.014	0.002	23.987	-0.074	-0.074	0.000	0.000	0.000	0.000
209	A	336	GLU	-1	-0.852	-0.941	27.206	-8.589	-8.589	0.000	0.000	0.000	0.000
210	A	337	THR	0	0.003	0.008	20.930	0.030	0.030	0.000	0.000	0.000	0.000
211	A	338	TYR	0	-0.002	-0.012	21.541	0.062	0.062	0.000	0.000	0.000	0.000
212	A	339	LYS	1	0.943	0.971	25.072	8.082	8.082	0.000	0.000	0.000	0.000
213	A	340	ARG	1	0.934	0.975	25.683	9.832	9.832	0.000	0.000	0.000	0.000
214	A	341	ILE	0	-0.005	0.025	20.647	0.051	0.051	0.000	0.000	0.000	0.000
215	A	342	SER	0	-0.014	-0.010	24.684	0.125	0.125	0.000	0.000	0.000	0.000
216	A	343	ARG	1	0.759	0.878	27.671	8.600	8.600	0.000	0.000	0.000	0.000
217	A	344	VAL	0	-0.026	-0.009	25.907	0.046	0.046	0.000	0.000	0.000	0.000
218	A	345	GLU	-1	-0.883	-0.932	27.248	-8.672	-8.672	0.000	0.000	0.000	0.000
219	A	346	PHE	0	-0.014	-0.015	24.451	-0.279	-0.279	0.000	0.000	0.000	0.000
220	A	347	THR	0	0.013	0.005	26.314	0.172	0.172	0.000	0.000	0.000	0.000
221	A	348	PHE	0	0.023	0.011	23.671	-0.402	-0.402	0.000	0.000	0.000	0.000
222	A	349	PRO	0	0.008	0.011	23.951	0.364	0.364	0.000	0.000	0.000	0.000
223	A	350	ASP	-1	-0.867	-0.952	27.248	-10.000	-10.000	0.000	0.000	0.000	0.000
224	A	351	PHE	0	-0.060	-0.040	21.934	0.058	0.058	0.000	0.000	0.000	0.000
225	A	352	VAL	0	-0.032	0.008	23.890	-0.262	-0.262	0.000	0.000	0.000	0.000
226	A	353	THR	0	0.035	-0.049	26.129	0.633	0.633	0.000	0.000	0.000	0.000
227	A	354	GLU	-1	-0.906	-0.968	27.934	-9.416	-9.416	0.000	0.000	0.000	0.000
228	A	355	GLY	0	0.033	0.020	28.316	0.120	0.120	0.000	0.000	0.000	0.000
229	A	356	ALA	0	0.033	0.018	23.598	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	357	ARG	1	0.842	0.912	24.575	10.545	10.545	0.000	0.000	0.000	0.000
231	A	358	ASP	-1	-0.822	-0.878	26.830	-9.441	-9.441	0.000	0.000	0.000	0.000
232	A	359	LEU	0	0.017	0.016	21.124	0.177	0.177	0.000	0.000	0.000	0.000
233	A	360	ILE	0	-0.002	-0.011	20.828	0.075	0.075	0.000	0.000	0.000	0.000
234	A	361	SER	0	-0.002	-0.012	23.125	0.198	0.198	0.000	0.000	0.000	0.000
235	A	362	ARG	1	0.829	0.929	25.842	9.725	9.725	0.000	0.000	0.000	0.000
236	A	363	LEU	0	-0.013	-0.012	19.544	0.230	0.230	0.000	0.000	0.000	0.000
237	A	364	LEU	0	-0.042	-0.011	19.930	0.030	0.030	0.000	0.000	0.000	0.000
238	A	365	LYS	1	0.944	0.980	23.532	9.107	9.107	0.000	0.000	0.000	0.000
239	A	366	HIS	0	-0.025	-0.027	25.615	-0.141	-0.141	0.000	0.000	0.000	0.000
240	A	367	ASN	0	0.017	0.008	27.280	-0.080	-0.080	0.000	0.000	0.000	0.000
241	A	368	PRO	0	0.082	0.030	24.786	-0.097	-0.097	0.000	0.000	0.000	0.000
242	A	369	SER	0	-0.004	-0.012	25.891	-0.116	-0.116	0.000	0.000	0.000	0.000
243	A	370	GLN	0	-0.066	-0.032	28.483	0.018	0.018	0.000	0.000	0.000	0.000
244	A	371	ARG	1	0.702	0.859	22.080	9.612	9.612	0.000	0.000	0.000	0.000
245	A	372	PRO	0	0.033	0.021	23.645	0.167	0.167	0.000	0.000	0.000	0.000
246	A	373	MET	0	-0.010	-0.025	23.923	-0.221	-0.221	0.000	0.000	0.000	0.000
247	A	374	LEU	0	0.067	0.017	18.396	-0.151	-0.151	0.000	0.000	0.000	0.000
248	A	375	ARG	1	0.921	0.970	22.115	8.831	8.831	0.000	0.000	0.000	0.000
249	A	376	GLU	-1	-0.837	-0.924	24.974	-9.046	-9.046	0.000	0.000	0.000	0.000
250	A	377	VAL	0	-0.043	-0.010	19.892	-0.049	-0.049	0.000	0.000	0.000	0.000
251	A	378	LEU	0	-0.035	-0.028	19.801	-0.185	-0.185	0.000	0.000	0.000	0.000
252	A	379	GLU	-1	-0.934	-0.960	23.152	-9.638	-9.638	0.000	0.000	0.000	0.000
253	A	380	HIS	0	-0.081	-0.045	25.010	0.111	0.111	0.000	0.000	0.000	0.000
254	A	381	PRO	0	0.020	-0.006	26.657	-0.293	-0.293	0.000	0.000	0.000	0.000
255	A	382	TRP	0	-0.021	-0.041	20.491	-0.262	-0.262	0.000	0.000	0.000	0.000
256	A	383	ILE	0	-0.009	-0.004	20.581	-0.430	-0.430	0.000	0.000	0.000	0.000
257	A	384	THR	0	-0.013	-0.014	23.942	-0.398	-0.398	0.000	0.000	0.000	0.000
258	A	385	ALA	0	-0.030	-0.001	26.443	-0.028	-0.028	0.000	0.000	0.000	0.000
259	A	386	ASN	0	-0.075	-0.040	22.876	-0.280	-0.280	0.000	0.000	0.000	0.000
260	A	387	SER	-1	-0.903	-0.917	20.946	-15.410	-15.410	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #261(A:1389:626)